Results 91 to 100 of about 3,648 (206)

Is a more predictable QTAIM possible? [PDF]

Acta Crystallographica Section A Foundations of Crystallography, 2011
Pendás A. Martín, M. G. Revilla, E. Francisco   +2 more
openaire   +1 more source

Hidden aspects of the Structural theory of chemistry: MC-QTAIM analysis reveals “alchemical” transformation from a triatomic to a diatomic structure [PDF]

, 2014
Mohammad Goli, Shant Shahbazian
openalex   +1 more source

Graph Energy Variants and Topological Indices in Platinum Anticancer Drug Design: Mathematical Insights and Computational Analysis with DFT and QTAIM [PDF]

, 2023
Suha Wazzan, Nurten Urlu Özalan
openalex   +1 more source

The computational quantum mechanical study of sulfamide drug adsorption onto X₁₂Y₁₂fullerene-like nanocages: detailed DFT and QTAIM investigations

, 2020
Rahman Padash, Milad Rabbani Esfahani, Ali Shokuhi Rad   +2 more
openalex   +2 more sources

The Effect of {O,N} = X [[Equation]] M = {Ti,Zr,Hf} Interactions on the Sensitivity of C-No2 is Trigger Bonds in Fox-7: Approach Based on the Qtaim/Eda-Nocv Analysis

, 2023
Jorge I. Martínez‐Araya, Samir Kenouche, Nassima Bachir   +2 more
openalex   +1 more source

Noncovalent and Covalent O–H···O Interactions in PPh₃O Cocrystals: A Correlation Study Involving QTAIM, SAPT, NBO, and IBSI Methods [PDF]

Suphal Sen, Ankita Sinha, S. Banerjee, Snehasish Debnath, Aniruddha Ghosh, J. Chakraborty, J. Gangopadhyay   +6 more
openalex   +1 more source

Dynamical Information Content of the Molecular Structures: A Quantum Theory of Atoms in Molecules (QTAIM) Approach

, 2013
M. Rahimi, Payam Nasertayoob
openalex   +1 more source

Stability, Spectroscopic, Electrochemistry, and QTAIM Analysis of Cu-Zn1On Clusters for Sensing of Glucose: Theoretical and Experimental Insights

, 2022
Bouzid Gassoumi, Najet Aouled Dlala, M. Echaabane, Arzu Karayel, Sevil Özkınalı, María Eugenia Castro, Francisco J. Meléndez, Houcine Ghalla, L. Nouar, Madi Fatiha, Rafik Ben Chaâbane   +10 more
openalex   +1 more source

What is the hydrophobic interaction contribution to the stabilization of micro-hydrated complexes of trimethylamine oxide (TMAO)? A joint DFT-D, QTAIM, and MESP study

, 2019
Imene Derbali, Émilie‐Laure Zins, M. E. Alikhani   +2 more
openalex   +2 more sources

Molecular insight into the interaction mechanisms of amino-2H-imidazole derivatives with BACE1 protease: A QM/MM and QTAIM study [PDF]

, 2014
Esteban G. Vega‐Hissi, Rodrigo D. Tosso, Ricardo D. Enriz, Lucas Gutiérrez   +3 more
openalex   +1 more source